3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-4-methoxybenzonitrile

C16H21N3O — CID 102681593

IUPAC3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1CN1CCCC2CNCC21
InChIInChI=1S/C16H21N3O/c1-20-16-5-4-12(8-17)7-14(16)11-19-6-2-3-13-9-18-10-15(13)19/h4-5,7,13,15,18H,2-3,6,9-11H2,1H3
InChIKeyKGARZFKIQBAEKR-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.75
Rot. Bonds3

About 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-4-methoxybenzonitrile

3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-4-methoxybenzonitrile (PubChem CID 102681593) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-4-methoxybenzonitrile
PubChem CID102681593
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1CN1CCCC2CNCC21
InChIInChI=1S/C16H21N3O/c1-20-16-5-4-12(8-17)7-14(16)11-19-6-2-3-13-9-18-10-15(13)19/h4-5,7,13,15,18H,2-3,6,9-11H2,1H3
InChIKeyKGARZFKIQBAEKR-UHFFFAOYSA-N
XLogP1.75
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-4-methoxybenzonitrile with MolForge

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Related Compounds

1-[(2,5-dimethoxyphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678003
3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-5-fluorobenzonitrile
CID 102681313
3-[[(3S)-3-[(1R,2R)-2-hydroxycyclopentyl]morpholin-4-yl]methyl]-4-methoxybenzonitrile
CID 129346535
4-methoxy-3-[[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]benzonitrile
CID 129398413
3-[[(3S)-3-[(1S,2R)-2-hydroxycyclopentyl]morpholin-4-yl]methyl]-4-methoxybenzonitrile
CID 129346536
3-[(4-amino-2-methylpiperidin-1-yl)methyl]-4-methoxybenzonitrile
CID 115312973
4-methoxy-3-[[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile
CID 129492268
3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-fluorobenzonitrile
CID 102726395
3-[(2,3-dimethylthiomorpholin-4-yl)methyl]-4-methoxybenzonitrile
CID 115750662
1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-methoxyphenyl]-N-methylmethanamine
CID 65320691
[3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-methoxyphenyl]methanamine
CID 102725578
3-[[2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-4-methoxybenzonitrile
CID 115963753

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-4-methoxybenzonitrile?
The IUPAC name of 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-4-methoxybenzonitrile (CID 102681593) is 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-4-methoxybenzonitrile.
What is the SMILES notation for 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-4-methoxybenzonitrile?
The canonical SMILES for 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-4-methoxybenzonitrile is COc1ccc(C#N)cc1CN1CCCC2CNCC21.
What is the InChIKey of 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-4-methoxybenzonitrile?
The InChIKey is KGARZFKIQBAEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-20-16-5-4-12(8-17)7-14(16)11-19-6-2-3-13-9-18-10-15(13)19/h4-5,7,13,15,18H,2-3,6,9-11H2,1H3.
What are the key properties of 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-4-methoxybenzonitrile?
3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-4-methoxybenzonitrile has a molecular weight of 271.36 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-4-methoxybenzonitrile is sourced from PubChem (CID 102681593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).